Disclaimer: Using these force fields for systems they
have not been explicitly trained against may produce
unrealistic results. Please see the README file in
each subdirectory for more detailed information.
F/C/H
The follow information is reproduced from:
"C_F_H (Fluorographene): Sandeep Kumar Singh, S. Goverapet Srinivasan, M. Neek-Amal, S. Costamagna, Adri C. T. van Duin, and F. M. Peeters Phys. Rev. B 87, 104114 (2013)."
- The ReaxFF force field parameters have been fit
to a large quantum mechanics (QM) training set containing
monolayer of fluorographene at various temperature.
